1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenyl)ethanone

C13H16Cl2N2O — CID 124611116

IUPAC1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
SMILESNC[C@@H]1CCN(C(=O)Cc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C13H16Cl2N2O/c14-11-2-1-10(12(15)6-11)5-13(18)17-4-3-9(7-16)8-17/h1-2,6,9H,3-5,7-8,16H2/t9-/m0/s1
InChIKeySMRYOHFFIDIFPR-VIFPVBQESA-N
MW287.19 g/mol
LogP2.34
Rot. Bonds3

About 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenyl)ethanone

1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenyl)ethanone (PubChem CID 124611116) has the molecular formula C13H16Cl2N2O and a molecular weight of 287.19 g/mol. Its IUPAC name is 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
PubChem CID124611116
Molecular FormulaC13H16Cl2N2O
Molecular Weight287.19 g/mol
Exact Mass286.06
IUPAC Name1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
SMILESNC[C@@H]1CCN(C(=O)Cc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C13H16Cl2N2O/c14-11-2-1-10(12(15)6-11)5-13(18)17-4-3-9(7-16)8-17/h1-2,6,9H,3-5,7-8,16H2/t9-/m0/s1
InChIKeySMRYOHFFIDIFPR-VIFPVBQESA-N
XLogP2.34
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone
CID 119485212
2-(2,4-dichlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 54878843
2-(2,4-dichlorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43403173
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 55146937
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 95365649
[3-(aminomethyl)pyrrolidin-1-yl]-(2,5-dichlorophenyl)methanone
CID 55030511
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 124517329
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone
CID 124612046
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2,4-dichlorophenyl)ethanone
CID 120818845
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
CID 119661511
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone;hydrochloride
CID 119516648
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
CID 119621558

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenyl)ethanone?
The IUPAC name of 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenyl)ethanone (CID 124611116) is 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenyl)ethanone.
What is the SMILES notation for 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenyl)ethanone?
The canonical SMILES for 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenyl)ethanone is NC[C@@H]1CCN(C(=O)Cc2ccc(Cl)cc2Cl)C1.
What is the InChIKey of 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenyl)ethanone?
The InChIKey is SMRYOHFFIDIFPR-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16Cl2N2O/c14-11-2-1-10(12(15)6-11)5-13(18)17-4-3-9(7-16)8-17/h1-2,6,9H,3-5,7-8,16H2/t9-/m0/s1.
What are the key properties of 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenyl)ethanone?
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenyl)ethanone has a molecular weight of 287.19 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenyl)ethanone is sourced from PubChem (CID 124611116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).